2-[3-(4-fluoro-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

C26H28F4N4O — CID 130338109

IUPAC2-[3-(4-fluoro-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCOc1cc(F)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C26H28F4N4O/c1-33-13-10-19(11-14-33)32-22-6-3-7-24-21(22)16-20(34(24)17-26(28,29)30)5-4-12-31-23-9-8-18(27)15-25(23)35-2/h3,6-9,15-16,19,31-32H,10-14,17H2,1-2H3
InChIKeyXINJOZDQVQLJIL-UHFFFAOYSA-N
MW488.53 g/mol
LogP5.32
Rot. Bonds6

About 2-[3-(4-fluoro-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

2-[3-(4-fluoro-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 130338109) has the molecular formula C26H28F4N4O and a molecular weight of 488.53 g/mol. Its IUPAC name is 2-[3-(4-fluoro-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

Compound Name2-[3-(4-fluoro-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
PubChem CID130338109
Molecular FormulaC26H28F4N4O
Molecular Weight488.53 g/mol
Exact Mass488.22
IUPAC Name2-[3-(4-fluoro-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCOc1cc(F)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C26H28F4N4O/c1-33-13-10-19(11-14-33)32-22-6-3-7-24-21(22)16-20(34(24)17-26(28,29)30)5-4-12-31-23-9-8-18(27)15-25(23)35-2/h3,6-9,15-16,19,31-32H,10-14,17H2,1-2H3
InChIKeyXINJOZDQVQLJIL-UHFFFAOYSA-N
XLogP5.32
TPSA41.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.53
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoro-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
The IUPAC name of 2-[3-(4-fluoro-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 130338109) is 2-[3-(4-fluoro-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.
What is the SMILES notation for 2-[3-(4-fluoro-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
The canonical SMILES for 2-[3-(4-fluoro-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is COc1cc(F)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F.
What is the InChIKey of 2-[3-(4-fluoro-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
The InChIKey is XINJOZDQVQLJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N4O/c1-33-13-10-19(11-14-33)32-22-6-3-7-24-21(22)16-20(34(24)17-26(28,29)30)5-4-12-31-23-9-8-18(27)15-25(23)35-2/h3,6-9,15-16,19,31-32H,10-14,17H2,1-2H3.
What are the key properties of 2-[3-(4-fluoro-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
2-[3-(4-fluoro-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 488.53 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluoro-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 130338109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).